71372672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 7 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 16 7 7 8 10 26 11 24 25 10 16 15 9 14 13 16 18 19 20 21 22 23 15 27 17 28 17 29 21 30 22 31 23 32 33 34 35 36 37 38 39 40 41 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 18 10 30 21 12 33 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.3981 2 2.8718 6.3981 12.4602 7.2641 2.868 5.532 5.532 7.2641 11.5942 9.8622 4.6381 4.6381 3.732 6.3981 3.732 8.1301 10.7282 11.5942 8.9962 9.8622 10.7282 13.3263 12.4602 6.3981 4.6453 4.6453 3.1963 8.1301 10.7282 12.1312 8.9962 9.3252 10.7282 13.0163 13.8632 13.6363 13.0802 12.4602 11.8403 -2.7379 -1.2654 -2.7621 0.2621 1.7621 -1.2379 -1.7621 -0.2379 -1.2379 -0.2379 1.2621 0.2621 -1.7726 0.2967 -1.2587 -1.7379 -0.2171 0.2621 1.7621 0.2621 -0.2379 1.2621 -0.2379 1.2621 2.7621 0.8821 -2.3926 0.9167 0.095 0.8821 2.3821 -0.0479 -0.8579 1.5721 -0.8579 0.7251 0.9521 1.799 2.7621 3.3821 2.7621 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 4 4 6 6 8 8 9 9 11 11 12 12 13 14 15 18 19 20 8 10 10 16 9 14 13 16 19 20 22 23 15 17 17 21 22 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000000000000000000000000000000000000000306080000000000000814000001E00140000000C0881980433C083D04000A902277277008200012502002988011864DA08203AC0DD91842188609000C8C9C71C88008E08008040000200001001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]vinyl]-6-nitro-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-nitro-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(dimethylamino)phenyl]vinyl]-6-nitro-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N4O3/c1-21(2)13-6-3-12(4-7-13)5-10-17-19-16-9-8-14(22(24)25)11-15(16)18(23)20-17/h3-11H,1-2H3,(H,19,20,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DZQQRNNXZSWJIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12224039 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=C(C=C1)C=CC2=NC(=O)C3=C(N2)C=CC(=C3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=C(C=C1)C=CC2=NC(=O)C3=C(N2)C=CC(=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.12224039 25 0 0 0 1 0 1 0 1 -1